ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid

C53H54BClN8O10 — CID 162048231

IUPACethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid
SMILESC.CCOC(=O)c1cc(-c2ccc(C)nc2)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.Cc1ccc(B(O)O)cn1
InChIInChI=1S/C26H24N4O4.C20H18ClN3O4.C6H8BNO2.CH4/c1-4-34-24(31)22-15-21(20-9-8-17(2)27-16-20)28-23(29-22)19-7-5-6-18(14-19)10-11-26(33)12-13-30(3)25(26)32;1-3-28-18(25)15-12-16(21)23-17(22-15)14-6-4-5-13(11-14)7-8-20(27)9-10-24(2)19(20)26;1-5-2-3-6(4-8-5)7(9)10;/h5-9,14-16,33H,4,12-13H2,1-3H3;4-6,11-12,27H,3,9-10H2,1-2H3;2-4,9-10H,1H3;1H4/t26-;20-;;/m00../s1
InChIKeyYYERWBSHJLAXEM-URCOZOQBSA-N
MW1009.33 g/mol
LogP4.26
Rot. Bonds8

About ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid

ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid (PubChem CID 162048231) has the molecular formula C53H54BClN8O10 and a molecular weight of 1009.33 g/mol. Its IUPAC name is ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Nameethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid
PubChem CID162048231
Molecular FormulaC53H54BClN8O10
Molecular Weight1009.33 g/mol
Exact Mass1008.37
IUPAC Nameethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid
SMILESC.CCOC(=O)c1cc(-c2ccc(C)nc2)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.Cc1ccc(B(O)O)cn1
InChIInChI=1S/C26H24N4O4.C20H18ClN3O4.C6H8BNO2.CH4/c1-4-34-24(31)22-15-21(20-9-8-17(2)27-16-20)28-23(29-22)19-7-5-6-18(14-19)10-11-26(33)12-13-30(3)25(26)32;1-3-28-18(25)15-12-16(21)23-17(22-15)14-6-4-5-13(11-14)7-8-20(27)9-10-24(2)19(20)26;1-5-2-3-6(4-8-5)7(9)10;/h5-9,14-16,33H,4,12-13H2,1-3H3;4-6,11-12,27H,3,9-10H2,1-2H3;2-4,9-10H,1H3;1H4/t26-;20-;;/m00../s1
InChIKeyYYERWBSHJLAXEM-URCOZOQBSA-N
XLogP4.26
TPSA251.48 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.33
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid with MolForge

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Launch Full Analysis

Related Compounds

(R)-ethyl 2-(3-((3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl)phenyl)-6-(6-methylpyridin-3-yl)pyrimidine-4-carboxylate
CID 117901893
ethyl 6-(3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl)-4-(pyrimidin-2-yl)pyridine-2-carboxylate
CID 117902315
ethyl 4-[4-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidin-2-yl]pyridine-2-carboxylate
CID 117902316
Ethyl 2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate
CID 123392972
Ethyl 6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate
CID 124025588
ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-pyrimidin-2-ylpyridine-2-carboxylate;tributyl(pyrimidin-2-yl)stannane
CID 157099950
Ethyl 6-chloropyrimidine-4-carboxylate;palladium;6-pyridin-4-ylpyrimidine-4-carboxylic acid;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;tetrakis(triphenylphosphane)
CID 157199022
ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2H-pyrrol-3-yl)pyrimidine-4-carboxylate;methane;2H-pyrrol-3-ylboronic acid
CID 157664521
ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(2H-pyrrol-3-yl)pyrimidine-4-carboxylate;2H-pyrrol-3-ylboronic acid
CID 157870225
CID 158072847
CID 158072847
ethyl 4-chloro-6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxylate;ethyl 6-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-pyrazin-2-ylpyridine-2-carboxylate;tributyl(pyrazin-2-yl)stannane
CID 158085024
ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxamide;methane
CID 158344448

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid?
The IUPAC name of ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid (CID 162048231) is ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid.
What is the SMILES notation for ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid?
The canonical SMILES for ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid is C.CCOC(=O)c1cc(-c2ccc(C)nc2)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.CCOC(=O)c1cc(Cl)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.Cc1ccc(B(O)O)cn1.
What is the InChIKey of ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid?
The InChIKey is YYERWBSHJLAXEM-URCOZOQBSA-N. The full InChI is InChI=1S/C26H24N4O4.C20H18ClN3O4.C6H8BNO2.CH4/c1-4-34-24(31)22-15-21(20-9-8-17(2)27-16-20)28-23(29-22)19-7-5-6-18(14-19)10-11-26(33)12-13-30(3)25(26)32;1-3-28-18(25)15-12-16(21)23-17(22-15)14-6-4-5-13(11-14)7-8-20(27)9-10-24(2)19(20)26;1-5-2-3-6(4-8-5)7(9)10;/h5-9,14-16,33H,4,12-13H2,1-3H3;4-6,11-12,27H,3,9-10H2,1-2H3;2-4,9-10H,1H3;1H4/t26-;20-;;/m00../s1.
What are the key properties of ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid?
ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid has a molecular weight of 1009.33 g/mol, XLogP of 4.26, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrimidine-4-carboxylate;ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(6-methyl-3-pyridinyl)pyrimidine-4-carboxylate;methane;(6-methyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 162048231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).